[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate

C29H23F2N3O5 — CID 23990588

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H23F2N3O5/c30-21-12-8-18(9-13-21)16-20-4-3-6-24-27(20)32-33(28(24)19-10-14-22(31)15-11-19)26(35)17-39-29(36)23-5-1-2-7-25(23)34(37)38/h1-2,5,7-16,24,28H,3-4,6,17H2
InChIKeyFRNRJUZEADOYJD-UHFFFAOYSA-N
MW531.52 g/mol
LogP5.85
Rot. Bonds6

About [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 23990588) has the molecular formula C29H23F2N3O5 and a molecular weight of 531.52 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
PubChem CID23990588
Molecular FormulaC29H23F2N3O5
Molecular Weight531.52 g/mol
Exact Mass531.16
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H23F2N3O5/c30-21-12-8-18(9-13-21)16-20-4-3-6-24-27(20)32-33(28(24)19-10-14-22(31)15-11-19)26(35)17-39-29(36)23-5-1-2-7-25(23)34(37)38/h1-2,5,7-16,24,28H,3-4,6,17H2
InChIKeyFRNRJUZEADOYJD-UHFFFAOYSA-N
XLogP5.85
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate (CID 23990588) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate is O=C(OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is FRNRJUZEADOYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O5/c30-21-12-8-18(9-13-21)16-20-4-3-6-24-27(20)32-33(28(24)19-10-14-22(31)15-11-19)26(35)17-39-29(36)23-5-1-2-7-25(23)34(37)38/h1-2,5,7-16,24,28H,3-4,6,17H2.
What are the key properties of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 531.52 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 23990588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).